CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4893_t1 (2036)

Formula C₆H₁₀O₃

MW 130.14

InChIKey ROBJRQHNPKJRFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 1.0113

PSA 46.53

MR 33.3388

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.85111

PM7_Total_Energy_ev -1758.37472

PM7_Electronic_Energy_ev -7782.72825

PM7_Dipole_Debye 2.33897

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.062

PM7_LUMO_Energy_ev 0.002

PM7_COSMO_Area_square_ang 173.21

PM7_COSMO_Volue_cubic_ang 161.28

PM7_Electron_Affinity_ev -0.002

PM7_Ionization_Energy_ev 10.062

PM7_Energy_Gap_ev 10.064

PM7_Global_Hardness_ev 5.032

PM7_Global_Softness_ev 0.1987281399046105

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -1.258

PM7_Electrophilicity_ev 2.5140003974562797

OPENEYE_Name ethyl (~{Z})-3-hydroxybut-2-enoate

SMILES C(=CC(=O)OCC)(C)O

Canonical_SMILES CCOC(=O)/C=C(O)/C

InChI 1/C6H10O3/c1-3-9-6(8)4-5(2)7/h4,7H,3H2,1-2H3

InChI_3D 1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h4,7H,3H2,1-2H3/b5-4-

AuxInfo 1/0/N:4,3,6,5,1,2,7,8,9/rA:19nCCCCCCOOOHHHHHHHHHH/rB:;s1;;w1s2;s4;s1;d2;s2s6;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;/rC:;1.5,-.866,0;-.5,-.866,0;3.5,-2.5981,0;1,0,0;3,-1.7321,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.933,-2.3481,0;3.067,-2.8481,0;3.75,-3.0311,0;1.25,.433,0;2.567,-1.9821,0;3.433,-1.4821,0;-.25,1.299,0;

Duplicates ChEBI4893_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4893_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4893_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4893_t1.sdf

Formula	C₆H₁₀O₃
MW	130.14
InChIKey	ROBJRQHNPKJRFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	1.0113
PSA	46.53
MR	33.3388
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.85111
PM7_Total_Energy_ev	-1758.37472
PM7_Electronic_Energy_ev	-7782.72825
PM7_Dipole_Debye	2.33897
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.062
PM7_LUMO_Energy_ev	0.002
PM7_COSMO_Area_square_ang	173.21
PM7_COSMO_Volue_cubic_ang	161.28
PM7_Electron_Affinity_ev	-0.002
PM7_Ionization_Energy_ev	10.062
PM7_Energy_Gap_ev	10.064
PM7_Global_Hardness_ev	5.032
PM7_Global_Softness_ev	0.1987281399046105
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-1.258
PM7_Electrophilicity_ev	2.5140003974562797
OPENEYE_Name	ethyl (~{Z})-3-hydroxybut-2-enoate
SMILES	C(=CC(=O)OCC)(C)O
Canonical_SMILES	CCOC(=O)/C=C(O)/C
InChI	1/C6H10O3/c1-3-9-6(8)4-5(2)7/h4,7H,3H2,1-2H3
InChI_3D	1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h4,7H,3H2,1-2H3/b5-4-
AuxInfo	1/0/N:4,3,6,5,1,2,7,8,9/rA:19nCCCCCCOOOHHHHHHHHHH/rB:;s1;;w1s2;s4;s1;d2;s2s6;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;/rC:;1.5,-.866,0;-.5,-.866,0;3.5,-2.5981,0;1,0,0;3,-1.7321,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.933,-2.3481,0;3.067,-2.8481,0;3.75,-3.0311,0;1.25,.433,0;2.567,-1.9821,0;3.433,-1.4821,0;-.25,1.299,0;
Duplicates	ChEBI4893_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4893_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4893_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4893_t1.sdf